Computational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynes
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This perspective highlights the computational modelling of alkene and alkyne alkoxycarbonylation at palladium catalysts. We cover studies on Pd-catalysed alkoxycarbonylation of alkenes with bidentate diphosphine ligands, which reveal a hydride pathway is operating with an intermolecular alcoholysis step, where explicit solvation is mandatory to estimate the overall barriers correctly and model alcoholysis/copolymerisation selectivities. Subsequently, we discuss Pd-catalysed alkyne alkoxycarbonylation with P,N-chelating ligands, where an in situ base mechanism is operating involving ketene-type intermediates. We also discuss catalyst poisoning due to allene and designing a potential new catalyst tolerant towards allene poisoning.
Ahmad , S & Buehl , M 2021 , ' Computational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynes ' , Physical Chemistry Chemical Physics , vol. 23 , no. 30 , pp. 15869-15880 . https://doi.org/10.1039/D1CP02426D
Physical Chemistry Chemical Physics
Copyright © 2021 The Author(s). Open Access. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
DescriptionThe work was supported by the School of Chemistry and EaStCHEM.
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